5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione

C25H27BrN4O3 — CID 4703849

About 5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione

5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 4703849) has the molecular formula C25H27BrN4O3 and a molecular weight of 511.42 g/mol. Its IUPAC name is 5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 4703849
• Molecular Formula: C25H27BrN4O3
• Molecular Weight: 511.42 g/mol
• Exact Mass: 510.13
• IUPAC Name: 5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: Cc1cccn2c(C)c(C(O)=C3C(=O)C(=O)N(CCCN(C)C)C3c3cccc(Br)c3)nc12
• InChI: InChI=1S/C25H27BrN4O3/c1-15-8-6-12-29-16(2)20(27-24(15)29)22(31)19-21(17-9-5-10-18(26)14-17)30(25(33)23(19)32)13-7-11-28(3)4/h5-6,8-10,12,14,21,31H,7,11,13H2,1-4H3
• InChIKey: HPFGMLBZTQOPNL-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.42
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 4703849) is 5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The canonical SMILES for 5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione is Cc1cccn2c(C)c(C(O)=C3C(=O)C(=O)N(CCCN(C)C)C3c3cccc(Br)c3)nc12.

What is the InChIKey of 5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The InChIKey is HPFGMLBZTQOPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O3/c1-15-8-6-12-29-16(2)20(27-24(15)29)22(31)19-21(17-9-5-10-18(26)14-17)30(25(33)23(19)32)13-7-11-28(3)4/h5-6,8-10,12,14,21,31H,7,11,13H2,1-4H3.

What are the key properties of 5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione?

5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 511.42 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 4703849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).